methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate

C14H18BrNO3 — CID 102768022

IUPACmethyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C2CCOC2)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-16(12-5-6-19-9-12)8-11-4-3-10(7-13(11)15)14(17)18-2/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyBMFNOXFTDFCHCX-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.46
Rot. Bonds4

About methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate

methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate (PubChem CID 102768022) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate
PubChem CID102768022
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C2CCOC2)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-16(12-5-6-19-9-12)8-11-4-3-10(7-13(11)15)14(17)18-2/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyBMFNOXFTDFCHCX-UHFFFAOYSA-N
XLogP2.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[[methyl(oxan-4-yl)amino]methyl]benzohydrazide
CID 102774549
methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate
CID 102767577
methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate
CID 102767376
methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate
CID 102765515
methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate
CID 102767216
3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid
CID 102670020
methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
CID 145134119
methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
CID 102767151
N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine
CID 102771788
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate
CID 42595758
methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106916217

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate (CID 102768022) is methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C)C2CCOC2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate?
The InChIKey is BMFNOXFTDFCHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-16(12-5-6-19-9-12)8-11-4-3-10(7-13(11)15)14(17)18-2/h3-4,7,12H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate?
methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate has a molecular weight of 328.21 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate is sourced from PubChem (CID 102768022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).